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Chemical ID: 4772103
Chemical ID:
4772103
Name [?]:
N-cyclopropyl-7-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-amine
SMILES [?]:
c1cc(ccc1c2nnc3n2nc(cc3)NC4CC4)C(F)(F)F
InChi [?]:
InChI=1/C15H12F3N5/c16-15(17,18)10-3-1-9(2-4-10)14-21-20-13-8-7-12(22-23(13)14)19-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,18,19,14,15,6,3,17,13,10,7,20,21,22,23,16,9,8,12,11/E:(1,2)(3,4)(5,6)(16,17,18)/rA:23nCCCCCCCNNCNNCCCNCCCCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s16;s17;s17s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3N5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7857 |
Area: | 489.88 |
Solvation: | -2.4613 |
Coulombic: | -42.4633 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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